Information card for entry 7034293

Structure parameters

• Formula: C11 H8 Cl N O2
• Calculated formula: C11 H8 Cl N O2
• SMILES: COc1cc2c(cc1)cc(c(n2)Cl)C=O
• Title of publication: A dual-responsive "turn-on" bifunctional receptor: a chemosensor for Fe(3+) and chemodosimeter for Hg(2.).
• Authors of publication: Mukhopadhyay, Sujay; Gupta, Rakesh Kumar; Biswas, Arnab; Kumar, Amit; Dubey, Mrigendra; Hundal, Maninder Singh; Pandey, Daya Shankar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7118 - 7122
• a: 3.8274 ± 0.0006 Å
• b: 29.579 ± 0.004 Å
• c: 8.6242 ± 0.0012 Å
• α: 90°
• β: 95.352 ± 0.007°
• γ: 90°
• Cell volume: 972.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No